Direct calculation of ice homogeneous nucleation rate for a molecular model of water

Proceedings of the National Academy of Sciences of the United States of America

Volumn 112, Issue 34, 2015, Pages 10582-10588

  Haji Akbari, Amir ^a   Debenedetti, Pablo G ^a  

^a Princeton University   (United States)

Author keywords

Ice; Molecular simulations; Nucleation; Statistical mechanics; Water

Indexed keywords

ICE; WATER;

ARTICLE; COMPETITION; COMPUTER SIMULATION; CRYSTAL; FREEZING; ICE NUCLEATION; MOLECULAR MODEL; PHYSICAL PHENOMENA; PRIORITY JOURNAL; PROTEIN MOTIF; THERMODYNAMICS; VALIDITY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; CRYSTALLIZATION; FEASIBILITY STUDY; KINETICS; PROBABILITY; TRANSITION TEMPERATURE;

CRYSTALLIZATION; FEASIBILITY STUDIES; FREEZING; ICE; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROBABILITY; TRANSITION TEMPERATURE; WATER;

EID: 84940434939     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1509267112     Document Type: Article

References (65)

1. Padayachee K, Watt MP, Edwards N, Mycock DJ (2009) Cryopreservation as a tool for the conservation of Eucalyptus genetic variability: Concepts and challenges. South For 71(2):165-170.
2. Chamberlain EJ, Gow AJ (1979) Effect of freezing and thawing on the permeability and structure of soils. Eng Geol 13(1-4):73-92.
3. Potapczuk MG (2013) Aircraft icing research at NASA Glenn Research Center. J Aerosp Eng 26(2):260-276.
4. Ye Z, Wu J, Ferradi NE, Shi X (2013) Anti-icing for key highway locations: Fixed automated spray technology. Can J Civ Eng 40(1):11-18.
5. Baker MB (1997) Cloud microphysics and climate. Science 276(5315):1072-1078.
6. Carslaw KS, Harrison RG, Kirkby J (2002) Cosmic rays, clouds, and climate. Science 298(5599):1732-1737.
7. Fowler LD, Randall DA, Rutledge SA (1996) Liquid and ice cloud microphysics in the CSU general circulation model. Part 1: Model description and simulated microphysical processes. J Clim 9(3):489-529.
8. Herbert RJ, Murray BJ, Dobbie SJ, Koop T (2015) Sensitivity of liquid clouds to homogenous freezing parameterizations. Geophys Res Lett 42(5):1599-1605.
9. Murray BJ, Knopf DA, Bertram AK (2005) The formation of cubic ice under conditions relevant to Earth's atmosphere. Nature 434(7030):202-205.
10. Malkin TL, Murray BJ, Brukhno AV, Anwar J, Salzmann CG (2012) Structure of ice crystallized from supercooled water. Proc Natl Acad Sci USA 109(4):1041-1045.
11. Malkin TL, et al. (2015) Stacking disorder in ice I. Phys Chem Chem Phys 17(1): 60-76.
12. Taborek P (1985) Nucleation in emulsified supercooled water. Phys Rev B Condens Matter 32(9):5902-5906.
13. Li T, Donadio D, Russo G, Galli G (2011) Homogeneous ice nucleation from supercooled water. Phys Chem Chem Phys 13(44):19807-19813.
14. Li T, Donadio D, Galli G (2013) Ice nucleation at the nanoscale probes no man's land of water. Nat Commun 4:1887.
15. Haji-Akbari A, DeFever RS, Sarupria S, Debenedetti PG (2014) Suppression of subsurface freezing in free-standing thin films of a coarse-grained model of water. Phys Chem Chem Phys 16(47):25916-25927.
16. Molinero V, Moore EB (2009) Water modeled as an intermediate element between carbon and silicon. J Phys Chem B 113(13):4008-4016.
17. Sanz E, et al. (2013) Homogeneous ice nucleation at moderate supercooling from molecular simulation. J Am Chem Soc 135(40):15008-15017.
18. Matsumoto M, Saito S, Ohmine I (2002) Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing. Nature 416(6879):409-413.
19. Svishchev IM, Kusalik PG (1994) Crystallization of liquid water in a molecular dynamics simulation. Phys Rev Lett 73(7):975-978.
20. h) in liquid water. J Am Chem Soc 125(25):7743-7747.
21. Allen RJ, Frenkel D, ten Wolde PR (2006) Forward flux sampling-type schemes for simulating rare events: Efficiency analysis. J Chem Phys 124(19):194111.
22. Steinhardt PJ, Nelson DR, Ronchetti M (1983) Bond-orientational order in liquids and glasses. Phys Rev B 28:784-805.
23. Luzar A, Chandler D (1996) Hydrogen-bond kinetics in liquid water. Nature 379(6560): 55-57.
24. Sellberg JA, et al. (2014) Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature. Nature 510(7505):381-384.
25. Palmer JC, et al. (2014) Metastable liquid-liquid transition in a molecular model of water. Nature 510(7505):385-388.
26. Courtney T, Johnston DE, McKervey MA, Rooney JJ (1972) The chemistry of diamantane. Part I. Synthesis and some functionalisation reactions. J Chem Soc Perkin Trans 1(0):2691-2696.
27. Moore EB, Molinero V (2011) Is it cubic? Ice crystallization from deeply supercooled water. Phys Chem Chem Phys 13(44):20008-20016.
28. Seo M, Jang E, Kim K, Choi S, Kim JS (2012) Understanding anisotropic growth behavior of hexagonal ice on a molecular scale: A molecular dynamics simulation study. J Chem Phys 137(15):154503.
29. Brukhno AV, Anwar J, Davidchack R, Hande R (2008) Challenges in molecular simulation of homogeneous ice nucleation. J Phys Condens Matter 20(49):494243.
30. Quigley D, Rodger PM (2008) Metadynamics simulations of ice nucleation and growth. J Chem Phys 128(15):154518.
31. ten Wolde PR, Ruiz-Montero MJ, Frenkel D (1996) Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling. J Chem Phys 104(24):9932-9947.
32. Koop T (2004) Homogeneous ice nucleation in water and aqueous solutions. Z Phys Chem 218(11):1231-1258.
33. Abascal JLF, Sanz E, García Fernández R, Vega C (2005) A potential model for the study of ices and amorphous water: TIP4P/Ice. J Chem Phys 122(23):234511.
34. Moore EB, Molinero V (2011) Structural transformation in supercooled water controls the crystallization rate of ice. Nature 479(7374):506-508.
35. DeMott PJ, Rogers DC (1990) Freezing nucleation rates of dilute solution droplets measured between 30° and 40° C in laboratory simulations of natural clouds. J Atmos Sci 47(9):1056-1064.
36. Heymsfield AJ, Miloshevich LM (1993) Homogeneous ice nucleation and supercooled liquid water in orographic wave clouds. J Atmos Sci 50(15):2335-2353.
37. Tabazadeh A, Djikaev YS, Reiss H (2002) Surface crystallization of supercooled water in clouds. Proc Natl Acad Sci USA 99(25):15873-15878.
38. Giauque WF, Stout JW (1936) The entropy of water and the third law of thermodynamics. The heat capacity of ice from 15 to 273°K. J Am Chem Soc 58:1144-1150.
39. Angell C, Shuppert JC, Tucker J (1973) Anomalous properties of supercooled water. heat capacity, expansivity, and proton magnetic resonance chemical shift from 0 to -38%. J Phys Chem 77(26):3092-3099.
40. Melinder A (2010) Properties and other aspects of aqueous solutions used for single-phase and ice slurry applications. Int J Refrig 33(8):1506-1512.
41. Gránásy L, Pusztai T, James PF (2002) Interfacial properties deduced from nucleation experiments: A Cahn-Hilliard analysis. J Chem Phys 117(13):6157.
42. Limmer DT, Chandler D (2012) Phase diagram of supercooled water confined to hydrophilic nanopores. J Chem Phys 137(4):044509.
43. Handel R, Davidchack RL, Anwar J, Brukhno A (2008) Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface. Phys Rev Lett 100(3):036104.
44. Hudait A, Molinero V (2014) Ice crystallization in ultrafine water-salt aerosols: Nucleation, ice-solution equilibrium, and internal structure. J Am Chem Soc 136(22):8081-8093.
45. Vega C, Abascal JLF (2011) Simulating water with rigid non-polarizable models: A general perspective. Phys Chem Chem Phys 13(44):19663-19688.
46. Espinosa JR, Sanz E, Valeriani C, Vega C (2014) Homogeneous ice nucleation evaluated for several water models. J Chem Phys 141(18):18C529.
47. Plimpton SJ (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117(1):1-19.
48. Reinhardt A, Doye JPK, Noya EG, Vega C (2012) Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water. J Chem Phys 137(19):194504.
49. King SV (1967) Ring configurations in a random network model of vitreous silica. Nature 213(5081):1112-1113.
50. Li T, Donadio D, Ghiringhelli LM, Galli G (2009) Surface-induced crystallization in supercooled tetrahedral liquids. Nat Mater 8(9):726-730.
51. Lennard-Jones JE (1924) On the determination of molecular fields. Proc R Soc London Ser A 106(738):463-477.
52. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water: TIP4P/2005. J Chem Phys 123(23):234505.
53. c. Physica B 240(3): 263-272.
54. Hayward JA, Reimers JR (1997) Unit cells for the simulation of hexagonal ice. J Chem Phys 106(4):1518-1529.
55. Alder BJ, Wainwright TE (1959) Studies in moleculardDynamics. I. General method. J Chem Phys 31(2):459-466.
56. Swope WC, Andersen HC, Berens PH, Wilson KR (1982) A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters. J Chem Phys 76(1):637-649.
57. Nosé S (1984) A molecular dynamics method for simulations in the canonical ensemble. Mol Phys 52(2):255-268.
58. Hoover WG (1985) Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A 31(3):1695-1697.
59. Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular dynamics method. J Appl Phys 52(12):7182-7190.
60. Hockney RW, Eastwood JW (1989) Computer Simulation Using Particles (CRC Press, New York).
61. Ryckaert J, Ciccotti G, Berendsen H (1977) Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes. J Comput Phys 23(3):327-341.
62. Sciortino F, Fornili SL (1989) Hydrogen bond cooperativity in simulated water: Time dependence analysis of pair interactions. J Chem Phys 90(5):2786-2792.
63. Chandra A (2003) Dynamical behavior of anion-water and water-water hydrogen bonds in aqueous electrolyte solutions: A molecular dynamics study. J Phys Chem B 107(16):3899-3906.
64. Lechner W, Dellago C (2008) Accurate determination of crystal structures based on averaged local bond order parameters. J Chem Phys 129(11):114707.
65. Borrero EE, Escobedo FA (2007) Reaction coordinates and transition pathways of rare events via forward flux sampling. J Chem Phys 127(16):164101.